Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computation TS\Excercise_1\Ex 1 - minimum reactant ethene_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45528 -0.69324 -0.25397 C -1.45766 0.68851 -0.25403 H -1.29076 -1.24525 -1.17148 H -1.29507 1.24101 -1.1716 H -1.9862 1.24373 0.51071 H -1.9817 -1.25022 0.51093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 estimate D2E/DX2 ! ! R2 R(1,3) 1.0833 estimate D2E/DX2 ! ! R3 R(1,6) 1.0828 estimate D2E/DX2 ! ! R4 R(2,4) 1.0833 estimate D2E/DX2 ! ! R5 R(2,5) 1.0828 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.6489 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.9033 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.2056 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.6489 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.902 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.2012 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.002 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 155.5075 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -155.5202 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -0.0147 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455282 -0.693238 -0.253974 2 6 0 -1.457658 0.688507 -0.254033 3 1 0 -1.290764 -1.245249 -1.171480 4 1 0 -1.295070 1.241007 -1.171598 5 1 0 -1.986203 1.243730 0.510714 6 1 0 -1.981701 -1.250221 0.510932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381747 0.000000 3 H 1.083328 2.146852 0.000000 4 H 2.146859 1.083336 2.486260 0.000000 5 H 2.149063 1.082807 3.083574 1.818748 0.000000 6 H 1.082787 2.149060 1.818771 3.083600 2.493955 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690875 -0.000383 -0.049312 2 6 0 0.690873 -0.000390 -0.049352 3 1 0 -1.243118 0.910543 0.147765 4 1 0 1.243141 0.910531 0.147726 5 1 0 1.246972 -0.908214 0.148333 6 1 0 -1.246983 -0.908224 0.148164 --------------------------------------------------------------------- Rotational constants (GHZ): 145.7194688 28.3301370 24.0218738 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.305563676956 -0.000723910794 -0.093187045911 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.305559820214 -0.000736424890 -0.093261998306 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -2.349153373669 1.720677520399 0.279234572321 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.349196613700 1.720653654554 0.279161907896 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.356435982634 -1.716274994493 0.280307867625 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.356456082212 -1.716294166357 0.279989917458 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.2951311419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.389210171108E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.96942 -0.75192 -0.58405 -0.52365 -0.44881 Alpha occ. eigenvalues -- -0.37879 Alpha virt. eigenvalues -- 0.03013 0.20256 0.20306 0.22697 0.23502 Alpha virt. eigenvalues -- 0.23687 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.96942 -0.75192 -0.58405 -0.52365 -0.44881 1 1 C 1S 0.59598 -0.45449 -0.00059 -0.01967 -0.00031 2 1PX 0.17286 0.30923 0.00166 -0.60972 -0.00033 3 1PY 0.00032 0.00007 0.55553 0.00186 -0.50699 4 1PZ 0.03179 -0.03923 -0.00034 0.12418 -0.00002 5 2 C 1S 0.59597 0.45450 -0.00060 -0.01967 0.00032 6 1PX -0.17287 0.30922 -0.00166 0.60972 -0.00029 7 1PY 0.00032 -0.00006 0.55549 0.00186 0.50704 8 1PZ 0.03181 0.03926 -0.00037 0.12418 -0.00017 9 3 H 1S 0.23886 -0.31284 0.30891 0.23747 -0.34896 10 4 H 1S 0.23886 0.31285 0.30888 0.23747 0.34899 11 5 H 1S 0.23846 0.31369 -0.30981 0.23673 -0.34808 12 6 H 1S 0.23847 -0.31369 -0.30983 0.23672 0.34806 6 7 8 9 10 O V V V V Eigenvalues -- -0.37879 0.03013 0.20256 0.20306 0.22697 1 1 C 1S -0.06229 -0.07944 0.21460 0.00149 -0.49098 2 1PX 0.13075 0.07146 0.63149 0.00028 -0.02179 3 1PY -0.00016 0.00005 -0.00318 0.43746 0.00041 4 1PZ 0.69176 0.69550 -0.06308 0.00016 -0.10377 5 2 C 1S -0.06235 0.07949 -0.21461 0.00108 0.49098 6 1PX -0.13075 0.07148 0.63150 0.00087 -0.02178 7 1PY 0.00001 -0.00011 0.00238 0.43754 -0.00039 8 1PZ 0.69176 -0.69548 0.06306 0.00020 0.10382 9 3 H 1S -0.01564 0.04931 0.16173 -0.39412 0.35137 10 4 H 1S -0.01555 -0.04930 -0.16102 -0.39445 -0.35141 11 5 H 1S -0.01568 -0.04942 -0.15888 0.39122 -0.35244 12 6 H 1S -0.01561 0.04937 0.15817 0.39143 0.35245 11 12 V V Eigenvalues -- 0.23502 0.23687 1 1 C 1S 0.37490 0.00109 2 1PX -0.28506 0.00342 3 1PY -0.00068 0.49291 4 1PZ 0.07093 -0.00034 5 2 C 1S 0.37487 -0.00163 6 1PX 0.28506 0.00300 7 1PY -0.00140 -0.49284 8 1PZ 0.07099 0.00027 9 3 H 1S -0.36828 -0.35809 10 4 H 1S -0.36775 0.35856 11 5 H 1S -0.37137 -0.35840 12 6 H 1S -0.37087 0.35899 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13205 2 1PX -0.06735 1.02873 3 1PY -0.00008 0.00002 1.13131 4 1PZ -0.01752 0.01619 -0.00010 0.99301 5 2 C 1S 0.30578 0.49482 -0.00061 -0.08892 1.13206 6 1PX -0.49482 -0.64624 0.00070 -0.06472 0.06736 7 1PY -0.00061 -0.00069 0.10306 0.00010 -0.00009 8 1PZ -0.08884 0.06474 0.00003 0.98685 -0.01755 9 3 H 1S 0.56154 -0.40330 0.69806 0.07688 -0.00765 10 4 H 1S -0.00765 -0.01679 -0.00960 0.02788 0.56153 11 5 H 1S -0.00768 -0.01713 0.00981 0.02787 0.56216 12 6 H 1S 0.56217 -0.40558 -0.69617 0.07716 -0.00767 6 7 8 9 10 6 1PX 1.02872 7 1PY -0.00003 1.13132 8 1PZ -0.01618 -0.00009 0.99301 9 3 H 1S 0.01679 -0.00960 0.02787 0.85752 10 4 H 1S 0.40331 0.69806 0.07688 -0.02110 0.85752 11 5 H 1S 0.40557 -0.69617 0.07725 0.08210 -0.01123 12 6 H 1S 0.01713 0.00981 0.02784 -0.01124 0.08210 11 12 11 5 H 1S 0.85738 12 6 H 1S -0.02083 0.85738 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13205 2 1PX 0.00000 1.02873 3 1PY 0.00000 0.00000 1.13131 4 1PZ 0.00000 0.00000 0.00000 0.99301 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13206 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02872 7 1PY 0.00000 1.13132 8 1PZ 0.00000 0.00000 0.99301 9 3 H 1S 0.00000 0.00000 0.00000 0.85752 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85752 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85738 12 6 H 1S 0.00000 0.85738 Gross orbital populations: 1 1 1 C 1S 1.13205 2 1PX 1.02873 3 1PY 1.13131 4 1PZ 0.99301 5 2 C 1S 1.13206 6 1PX 1.02872 7 1PY 1.13132 8 1PZ 0.99301 9 3 H 1S 0.85752 10 4 H 1S 0.85752 11 5 H 1S 0.85738 12 6 H 1S 0.85738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.285099 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.285111 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.857517 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857519 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857376 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857379 Mulliken charges: 1 1 C -0.285099 2 C -0.285111 3 H 0.142483 4 H 0.142481 5 H 0.142624 6 H 0.142621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C -0.000006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0036 Z= 0.6748 Tot= 0.6748 N-N= 2.729513114193D+01 E-N=-4.026509060809D+01 KE=-6.934057211016D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.969422 -0.945412 2 O -0.751921 -0.742741 3 O -0.584053 -0.546232 4 O -0.523647 -0.451907 5 O -0.448805 -0.441865 6 O -0.378788 -0.338872 7 V 0.030127 -0.222961 8 V 0.202559 -0.111017 9 V 0.203059 -0.200917 10 V 0.226971 -0.214753 11 V 0.235023 -0.193231 12 V 0.236870 -0.162080 Total kinetic energy from orbitals=-6.934057211016D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025298256 0.063058574 -0.010570604 2 6 -0.025105013 -0.063140986 -0.010574251 3 1 0.012016584 -0.001471877 0.006711866 4 1 0.012012446 0.001511318 0.006714022 5 1 0.013191212 0.001365253 0.003860799 6 1 0.013183027 -0.001322282 0.003858168 ------------------------------------------------------------------- Cartesian Forces: Max 0.063140986 RMS 0.023829793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060264495 RMS 0.018074092 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.48784 R2 0.00000 0.35595 R3 0.00000 0.00000 0.35660 R4 0.00000 0.00000 0.00000 0.35594 R5 0.00000 0.00000 0.00000 0.00000 0.35657 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.02330 D2 0.00000 0.00000 0.02330 D3 0.00000 0.00000 0.00000 0.02330 D4 0.00000 0.00000 0.00000 0.00000 0.02330 ITU= 0 Eigenvalues --- 0.02330 0.02878 0.02878 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.35594 0.35595 0.35657 Eigenvalues --- 0.35660 0.48784 RFO step: Lambda=-2.79210190D-02 EMin= 2.33020735D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05922392 RMS(Int)= 0.07808976 Iteration 2 RMS(Cart)= 0.05241572 RMS(Int)= 0.01655440 Iteration 3 RMS(Cart)= 0.00510424 RMS(Int)= 0.01582763 Iteration 4 RMS(Cart)= 0.00001757 RMS(Int)= 0.01582762 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.01582762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61112 -0.06026 0.00000 -0.11685 -0.11685 2.49428 R2 2.04719 -0.00311 0.00000 -0.00810 -0.00810 2.03909 R3 2.04617 -0.00300 0.00000 -0.00781 -0.00781 2.03836 R4 2.04721 -0.00311 0.00000 -0.00811 -0.00811 2.03910 R5 2.04621 -0.00301 0.00000 -0.00783 -0.00783 2.03837 A1 2.10572 0.00555 0.00000 0.06277 0.03775 2.14347 A2 2.11016 0.00511 0.00000 0.06043 0.03541 2.14557 A3 1.99326 -0.00192 0.00000 0.02584 0.00082 1.99408 A4 2.10572 0.00555 0.00000 0.06281 0.03777 2.14349 A5 2.11014 0.00512 0.00000 0.06049 0.03546 2.14560 A6 1.99319 -0.00192 0.00000 0.02589 0.00085 1.99404 D1 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00001 D2 2.71412 0.02355 0.00000 0.41541 0.41564 3.12975 D3 -2.71434 -0.02355 0.00000 -0.41532 -0.41555 -3.12989 D4 -0.00026 0.00001 0.00000 0.00011 0.00011 -0.00014 Item Value Threshold Converged? Maximum Force 0.060264 0.000450 NO RMS Force 0.018074 0.000300 NO Maximum Displacement 0.223473 0.001800 NO RMS Displacement 0.110310 0.001200 NO Predicted change in Energy=-1.966468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573539 -0.662536 -0.303042 2 6 0 -1.575837 0.657377 -0.303111 3 1 0 -1.232915 -1.246704 -1.143907 4 1 0 -1.237261 1.242659 -1.144032 5 1 0 -1.925793 1.243246 0.532233 6 1 0 -1.921334 -1.249506 0.532421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319915 0.000000 3 H 1.079041 2.109516 0.000000 4 H 2.109529 1.079044 2.489367 0.000000 5 H 2.110396 1.078661 3.080483 1.812164 0.000000 6 H 1.078654 2.110376 1.812182 3.080477 2.492756 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659960 -0.000195 -0.001323 2 6 0 0.659955 -0.000194 -0.001343 3 1 0 -1.244678 0.906672 0.004011 4 1 0 1.244689 0.906666 0.003981 5 1 0 1.246389 -0.905498 0.004049 6 1 0 -1.246367 -0.905509 0.003956 --------------------------------------------------------------------- Rotational constants (GHZ): 152.6932695 30.2493503 25.2479029 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5605747063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex 1 - minimum reactant ethene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000001 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.253194188410E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000604040 -0.008995226 -0.000412761 2 6 -0.000647741 0.009000377 -0.000418012 3 1 0.000562638 -0.002605906 -0.000388803 4 1 0.000553618 0.002604988 -0.000389148 5 1 0.000066628 0.002578351 0.000804771 6 1 0.000068898 -0.002582583 0.000803953 ------------------------------------------------------------------- Cartesian Forces: Max 0.009000377 RMS 0.003267462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014183742 RMS 0.003964946 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.36D-02 DEPred=-1.97D-02 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 5.0454D-01 1.8117D+00 Trust test= 6.92D-01 RLast= 6.04D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47491 R2 0.00257 0.35630 R3 0.00295 0.00037 0.35698 R4 0.00257 0.00035 0.00037 0.35629 R5 0.00294 0.00037 0.00038 0.00037 0.35696 A1 0.01102 0.00038 0.00034 0.00038 0.00034 A2 0.01023 0.00035 0.00031 0.00035 0.00031 A3 -0.00099 -0.00007 -0.00008 -0.00007 -0.00008 A4 0.01102 0.00038 0.00034 0.00038 0.00034 A5 0.01024 0.00035 0.00031 0.00035 0.00031 A6 -0.00097 -0.00007 -0.00007 -0.00007 -0.00007 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.02457 -0.00224 -0.00230 -0.00224 -0.00230 D3 0.02458 0.00224 0.00230 0.00224 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15829 A2 -0.00160 0.15850 A3 0.00003 0.00003 0.16001 A4 -0.00171 -0.00160 0.00003 0.15829 A5 -0.00160 -0.00150 0.00003 -0.00160 0.15850 A6 0.00003 0.00003 0.00001 0.00003 0.00003 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00036 -0.00031 0.00037 -0.00036 -0.00031 D3 0.00036 0.00031 -0.00037 0.00036 0.00031 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16001 D1 0.00000 0.02330 D2 0.00037 0.00000 0.03571 D3 -0.00037 0.00000 -0.01241 0.03571 D4 0.00000 0.00000 0.00000 0.00000 0.02330 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02330 0.02331 0.04520 0.15722 0.16000 Eigenvalues --- 0.16000 0.16000 0.35595 0.35618 0.35658 Eigenvalues --- 0.35763 0.47858 RFO step: Lambda=-6.26624230D-04 EMin= 2.33020733D-02 Quartic linear search produced a step of -0.03248. Iteration 1 RMS(Cart)= 0.01926791 RMS(Int)= 0.00041372 Iteration 2 RMS(Cart)= 0.00010280 RMS(Int)= 0.00039431 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49428 0.01418 0.00380 0.02860 0.03239 2.52667 R2 2.03909 0.00189 0.00026 0.00516 0.00542 2.04451 R3 2.03836 0.00201 0.00025 0.00546 0.00571 2.04407 R4 2.03910 0.00189 0.00026 0.00516 0.00542 2.04452 R5 2.03837 0.00200 0.00025 0.00545 0.00570 2.04408 A1 2.14347 0.00135 -0.00123 0.00831 0.00771 2.15118 A2 2.14557 0.00114 -0.00115 0.00702 0.00650 2.15207 A3 1.99408 -0.00249 -0.00003 -0.01492 -0.01432 1.97977 A4 2.14349 0.00135 -0.00123 0.00831 0.00770 2.15119 A5 2.14560 0.00114 -0.00115 0.00701 0.00648 2.15208 A6 1.99404 -0.00248 -0.00003 -0.01489 -0.01430 1.97974 D1 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D2 3.12975 0.00066 -0.01350 0.04625 0.03275 -3.12068 D3 -3.12989 -0.00066 0.01350 -0.04613 -0.03264 3.12066 D4 -0.00014 0.00000 0.00000 0.00019 0.00018 0.00004 Item Value Threshold Converged? Maximum Force 0.014184 0.000450 NO RMS Force 0.003965 0.000300 NO Maximum Displacement 0.032352 0.001800 NO RMS Displacement 0.019240 0.001200 NO Predicted change in Energy=-3.252709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582518 -0.671119 -0.307035 2 6 0 -1.584895 0.665936 -0.307126 3 1 0 -1.229027 -1.263812 -1.140276 4 1 0 -1.233467 1.259779 -1.140422 5 1 0 -1.920613 1.259344 0.532629 6 1 0 -1.916158 -1.265592 0.532792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337057 0.000000 3 H 1.081910 2.131832 0.000000 4 H 2.131839 1.081912 2.523594 0.000000 5 H 2.132143 1.081679 3.105353 1.808666 0.000000 6 H 1.081677 2.132135 1.808676 3.105352 2.524940 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668530 -0.000090 0.002359 2 6 0 0.668527 -0.000090 0.002372 3 1 0 -1.261793 0.904609 -0.007080 4 1 0 1.261801 0.904603 -0.007108 5 1 0 1.262474 -0.904063 -0.007105 6 1 0 -1.262466 -0.904068 -0.007094 --------------------------------------------------------------------- Rotational constants (GHZ): 153.2752776 29.4708629 24.7189420 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4545133511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex 1 - minimum reactant ethene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.252599255154E-01 A.U. after 10 cycles NFock= 9 Conv=0.20D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001240987 0.012768116 0.000419206 2 6 0.001293623 -0.012760353 0.000424484 3 1 -0.000850700 0.000306301 0.000319106 4 1 -0.000851934 -0.000310737 0.000317883 5 1 -0.000416190 -0.000299214 -0.000740728 6 1 -0.000415786 0.000295887 -0.000739951 ------------------------------------------------------------------- Cartesian Forces: Max 0.012768116 RMS 0.004300407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013370328 RMS 0.003493312 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.95D-05 DEPred=-3.25D-04 R= 1.83D-01 Trust test= 1.83D-01 RLast= 6.26D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.81707 R2 0.02255 0.35656 R3 0.02120 0.00037 0.35671 R4 0.02255 0.00061 0.00037 0.35655 R5 0.02121 0.00037 0.00011 0.00037 0.35669 A1 0.00768 -0.00124 -0.00151 -0.00124 -0.00150 A2 0.00842 -0.00095 -0.00118 -0.00094 -0.00117 A3 -0.00779 0.00125 0.00159 0.00125 0.00158 A4 0.00769 -0.00124 -0.00151 -0.00124 -0.00150 A5 0.00843 -0.00094 -0.00118 -0.00094 -0.00117 A6 -0.00781 0.00125 0.00158 0.00124 0.00157 D1 -0.00005 0.00000 0.00000 0.00000 0.00000 D2 0.00227 -0.00032 -0.00047 -0.00032 -0.00046 D3 -0.00227 0.00032 0.00046 0.00032 0.00046 D4 0.00005 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15609 A2 -0.00344 0.15696 A3 0.00280 0.00232 0.15686 A4 -0.00391 -0.00344 0.00280 0.15609 A5 -0.00344 -0.00304 0.00232 -0.00344 0.15696 A6 0.00280 0.00232 -0.00313 0.00279 0.00231 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00008 0.00000 -0.00082 -0.00008 0.00000 D3 0.00008 0.00000 0.00083 0.00008 -0.00001 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15688 D1 0.00000 0.02330 D2 -0.00083 0.00000 0.03768 D3 0.00083 0.00000 -0.01438 0.03768 D4 0.00000 0.00000 0.00001 -0.00001 0.02330 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02330 0.02331 0.05206 0.14360 0.16000 Eigenvalues --- 0.16000 0.16000 0.35390 0.35595 0.35624 Eigenvalues --- 0.35659 0.82168 RFO step: Lambda=-3.93947511D-05 EMin= 2.33020654D-02 Quartic linear search produced a step of -0.45250. Iteration 1 RMS(Cart)= 0.00755478 RMS(Int)= 0.00005949 Iteration 2 RMS(Cart)= 0.00006608 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52667 -0.01337 -0.01466 -0.00167 -0.01632 2.51035 R2 2.04451 -0.00069 -0.00245 0.00148 -0.00097 2.04354 R3 2.04407 -0.00061 -0.00258 0.00177 -0.00082 2.04326 R4 2.04452 -0.00069 -0.00245 0.00148 -0.00097 2.04355 R5 2.04408 -0.00061 -0.00258 0.00176 -0.00082 2.04326 A1 2.15118 0.00009 -0.00349 0.00457 0.00107 2.15226 A2 2.15207 0.00001 -0.00294 0.00361 0.00067 2.15274 A3 1.97977 -0.00008 0.00648 -0.00805 -0.00158 1.97819 A4 2.15119 0.00009 -0.00348 0.00456 0.00107 2.15227 A5 2.15208 0.00001 -0.00293 0.00360 0.00067 2.15275 A6 1.97974 -0.00008 0.00647 -0.00803 -0.00157 1.97817 D1 -0.00006 0.00000 0.00003 0.00002 0.00005 -0.00001 D2 -3.12068 -0.00113 -0.01482 -0.00815 -0.02297 3.13954 D3 3.12066 0.00113 0.01477 0.00821 0.02298 -3.13955 D4 0.00004 0.00000 -0.00008 0.00004 -0.00005 -0.00001 Item Value Threshold Converged? Maximum Force 0.013370 0.000450 NO RMS Force 0.003493 0.000300 NO Maximum Displacement 0.012212 0.001800 NO RMS Displacement 0.007588 0.001200 NO Predicted change in Energy=-1.334769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576090 -0.666787 -0.304504 2 6 0 -1.578433 0.661630 -0.304586 3 1 0 -1.232580 -1.260187 -1.140744 4 1 0 -1.237014 1.256141 -1.140894 5 1 0 -1.923504 1.255384 0.530563 6 1 0 -1.919059 -1.261644 0.530725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328419 0.000000 3 H 1.081397 2.124183 0.000000 4 H 2.124188 1.081398 2.516332 0.000000 5 H 2.124329 1.081246 3.098183 1.806941 0.000000 6 H 1.081245 2.124324 1.806949 3.098183 2.517032 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664210 -0.000052 -0.000231 2 6 0 0.664208 -0.000052 -0.000231 3 1 0 -1.258163 0.903629 0.000697 4 1 0 1.258169 0.903625 0.000691 5 1 0 1.258519 -0.903316 0.000698 6 1 0 -1.258514 -0.903320 0.000691 --------------------------------------------------------------------- Rotational constants (GHZ): 153.5825229 29.7782190 24.9421730 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4970878945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex 1 - minimum reactant ethene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251166463998E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100472 0.001618870 -0.000104330 2 6 -0.000094898 -0.001617324 -0.000103997 3 1 0.000015407 -0.000341802 0.000135475 4 1 0.000014006 0.000340954 0.000135000 5 1 0.000082496 0.000354711 -0.000030938 6 1 0.000083462 -0.000355409 -0.000031210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618870 RMS 0.000568390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000921661 RMS 0.000324388 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.43D-04 DEPred=-1.33D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 8.4853D-01 1.0956D-01 Trust test= 1.07D+00 RLast= 3.65D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.76192 R2 0.02547 0.35643 R3 0.02669 0.00017 0.35638 R4 0.02547 0.00048 0.00018 0.35643 R5 0.02667 0.00018 -0.00021 0.00018 0.35637 A1 0.01663 -0.00158 -0.00211 -0.00157 -0.00210 A2 0.01548 -0.00119 -0.00163 -0.00119 -0.00162 A3 -0.02838 0.00190 0.00278 0.00189 0.00277 A4 0.01662 -0.00157 -0.00211 -0.00157 -0.00210 A5 0.01547 -0.00119 -0.00162 -0.00119 -0.00161 A6 -0.02835 0.00189 0.00277 0.00188 0.00276 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 D2 0.00137 0.00013 0.00026 0.00013 0.00026 D3 -0.00137 -0.00013 -0.00026 -0.00013 -0.00026 D4 0.00003 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15501 A2 -0.00426 0.15635 A3 0.00509 0.00403 0.15213 A4 -0.00499 -0.00426 0.00508 0.15501 A5 -0.00426 -0.00365 0.00402 -0.00425 0.15635 A6 0.00507 0.00402 -0.00785 0.00506 0.00401 D1 0.00000 0.00000 0.00001 0.00000 0.00000 D2 0.00080 0.00073 -0.00300 0.00079 0.00073 D3 -0.00080 -0.00074 0.00300 -0.00080 -0.00074 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15217 D1 0.00001 0.02330 D2 -0.00300 0.00000 0.03842 D3 0.00300 0.00000 -0.01512 0.03842 D4 0.00000 0.00000 0.00000 0.00000 0.02330 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02330 0.02330 0.05305 0.12709 0.16000 Eigenvalues --- 0.16000 0.16001 0.35132 0.35595 0.35623 Eigenvalues --- 0.35659 0.77240 RFO step: Lambda=-7.16192271D-06 EMin= 2.33020650D-02 Quartic linear search produced a step of 0.04424. Iteration 1 RMS(Cart)= 0.00176813 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51035 -0.00092 -0.00072 -0.00102 -0.00174 2.50861 R2 2.04354 0.00009 -0.00004 0.00048 0.00044 2.04399 R3 2.04326 0.00014 -0.00004 0.00067 0.00064 2.04389 R4 2.04355 0.00009 -0.00004 0.00048 0.00044 2.04399 R5 2.04326 0.00014 -0.00004 0.00067 0.00064 2.04389 A1 2.15226 0.00025 0.00005 0.00209 0.00214 2.15439 A2 2.15274 0.00021 0.00003 0.00174 0.00176 2.15450 A3 1.97819 -0.00046 -0.00007 -0.00383 -0.00390 1.97429 A4 2.15227 0.00025 0.00005 0.00209 0.00213 2.15440 A5 2.15275 0.00021 0.00003 0.00173 0.00176 2.15450 A6 1.97817 -0.00046 -0.00007 -0.00382 -0.00389 1.97428 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.13954 0.00011 -0.00102 0.00267 0.00166 3.14119 D3 -3.13955 -0.00011 0.00102 -0.00266 -0.00164 -3.14119 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.003016 0.001800 NO RMS Displacement 0.001769 0.001200 NO Predicted change in Energy=-3.830679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576511 -0.666326 -0.304787 2 6 0 -1.578853 0.661170 -0.304870 3 1 0 -1.232713 -1.261783 -1.139747 4 1 0 -1.237159 1.257735 -1.139903 5 1 0 -1.922942 1.256700 0.529855 6 1 0 -1.918500 -1.262960 0.530013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327498 0.000000 3 H 1.081630 2.124754 0.000000 4 H 2.124756 1.081630 2.519522 0.000000 5 H 2.124775 1.081582 3.099475 1.805102 0.000000 6 H 1.081582 2.124774 1.805105 3.099475 2.519664 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663749 -0.000013 -0.000045 2 6 0 0.663749 -0.000013 -0.000045 3 1 0 -1.259760 0.902592 0.000135 4 1 0 1.259762 0.902590 0.000136 5 1 0 1.259833 -0.902512 0.000134 6 1 0 -1.259831 -0.902513 0.000136 --------------------------------------------------------------------- Rotational constants (GHZ): 153.8962412 29.7780540 24.9503101 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4978198331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex 1 - minimum reactant ethene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251118057986E-01 A.U. after 7 cycles NFock= 6 Conv=0.69D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016795 0.000233440 -0.000027112 2 6 -0.000015786 -0.000233013 -0.000026976 3 1 -0.000008199 -0.000108009 0.000053767 4 1 -0.000008494 0.000107715 0.000053589 5 1 0.000024335 0.000115095 -0.000026568 6 1 0.000024940 -0.000115227 -0.000026699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233440 RMS 0.000096928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159603 RMS 0.000073154 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -4.84D-06 DEPred=-3.83D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-03 DXNew= 8.4853D-01 2.2312D-02 Trust test= 1.26D+00 RLast= 7.44D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.78796 R2 0.02219 0.35621 R3 0.02413 -0.00026 0.35555 R4 0.02220 0.00026 -0.00026 0.35620 R5 0.02415 -0.00026 -0.00104 -0.00026 0.35554 A1 0.01680 -0.00213 -0.00332 -0.00213 -0.00331 A2 0.01626 -0.00170 -0.00268 -0.00170 -0.00268 A3 -0.03526 0.00382 0.00629 0.00381 0.00628 A4 0.01677 -0.00213 -0.00331 -0.00212 -0.00330 A5 0.01625 -0.00170 -0.00268 -0.00169 -0.00267 A6 -0.03522 0.00380 0.00628 0.00380 0.00626 D1 -0.00004 0.00000 0.00000 0.00000 0.00000 D2 0.00188 -0.00029 -0.00037 -0.00029 -0.00037 D3 -0.00190 0.00029 0.00037 0.00029 0.00037 D4 0.00002 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15288 A2 -0.00611 0.15476 A3 0.01085 0.00890 0.13792 A4 -0.00711 -0.00610 0.01082 0.15290 A5 -0.00609 -0.00523 0.00888 -0.00608 0.15478 A6 0.01082 0.00888 -0.02202 0.01079 0.00885 D1 0.00000 0.00000 0.00001 0.00000 0.00000 D2 -0.00017 -0.00007 -0.00084 -0.00017 -0.00007 D3 0.00017 0.00007 0.00084 0.00017 0.00006 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.13803 D1 0.00001 0.02330 D2 -0.00084 0.00000 0.03840 D3 0.00085 0.00000 -0.01510 0.03840 D4 0.00000 0.00000 0.00000 0.00000 0.02330 ITU= 1 1 0 1 0 Eigenvalues --- 0.02330 0.02330 0.05346 0.08914 0.16000 Eigenvalues --- 0.16000 0.16001 0.35202 0.35595 0.35622 Eigenvalues --- 0.35659 0.79762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.67161021D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35604 -0.35604 Iteration 1 RMS(Cart)= 0.00089517 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50861 -0.00001 -0.00062 0.00035 -0.00027 2.50834 R2 2.04399 0.00002 0.00016 -0.00004 0.00012 2.04410 R3 2.04389 0.00004 0.00023 -0.00001 0.00021 2.04411 R4 2.04399 0.00002 0.00016 -0.00004 0.00012 2.04410 R5 2.04389 0.00004 0.00023 -0.00001 0.00021 2.04411 A1 2.15439 0.00008 0.00076 0.00020 0.00096 2.15535 A2 2.15450 0.00008 0.00063 0.00021 0.00083 2.15534 A3 1.97429 -0.00016 -0.00139 -0.00040 -0.00179 1.97250 A4 2.15440 0.00008 0.00076 0.00020 0.00095 2.15535 A5 2.15450 0.00008 0.00063 0.00021 0.00083 2.15534 A6 1.97428 -0.00016 -0.00138 -0.00040 -0.00179 1.97250 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14119 0.00002 0.00059 -0.00022 0.00037 3.14156 D3 -3.14119 -0.00002 -0.00058 0.00021 -0.00037 -3.14156 D4 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.001562 0.001800 YES RMS Displacement 0.000895 0.001200 YES Predicted change in Energy=-4.469082D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3275 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0816 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0816 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.4377 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 123.4439 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 113.1184 -DE/DX = -0.0002 ! ! A4 A(1,2,4) 123.4379 -DE/DX = 0.0001 ! ! A5 A(1,2,5) 123.444 -DE/DX = 0.0001 ! ! A6 A(4,2,5) 113.1181 -DE/DX = -0.0002 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9772 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -179.977 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576511 -0.666326 -0.304787 2 6 0 -1.578853 0.661170 -0.304870 3 1 0 -1.232713 -1.261783 -1.139747 4 1 0 -1.237159 1.257735 -1.139903 5 1 0 -1.922942 1.256700 0.529855 6 1 0 -1.918500 -1.262960 0.530013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327498 0.000000 3 H 1.081630 2.124754 0.000000 4 H 2.124756 1.081630 2.519522 0.000000 5 H 2.124775 1.081582 3.099475 1.805102 0.000000 6 H 1.081582 2.124774 1.805105 3.099475 2.519664 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663749 -0.000013 -0.000045 2 6 0 0.663749 -0.000013 -0.000045 3 1 0 -1.259760 0.902592 0.000135 4 1 0 1.259762 0.902590 0.000136 5 1 0 1.259833 -0.902512 0.000134 6 1 0 -1.259831 -0.902513 0.000136 --------------------------------------------------------------------- Rotational constants (GHZ): 153.8962412 29.7780540 24.9503101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98722 -0.75684 -0.58878 -0.53132 -0.44278 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04252 0.20078 0.21084 0.23164 0.23865 Alpha virt. eigenvalues -- 0.23905 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98722 -0.75684 -0.58878 -0.53132 -0.44278 1 1 C 1S 0.60026 0.44494 -0.00001 0.00191 -0.00001 2 1PX 0.18422 -0.32479 0.00006 0.61373 0.00000 3 1PY 0.00000 -0.00001 0.56007 -0.00006 -0.50515 4 1PZ 0.00003 0.00004 0.00000 -0.00012 0.00000 5 2 C 1S 0.60026 -0.44494 -0.00001 0.00192 0.00001 6 1PX -0.18422 -0.32479 -0.00006 -0.61373 0.00000 7 1PY 0.00000 0.00001 0.56007 -0.00006 0.50516 8 1PZ 0.00003 -0.00003 0.00000 -0.00012 0.00000 9 3 H 1S 0.22995 0.31346 0.30521 -0.24835 -0.34989 10 4 H 1S 0.22995 -0.31346 0.30521 -0.24835 0.34989 11 5 H 1S 0.22996 -0.31349 -0.30524 -0.24831 -0.34985 12 6 H 1S 0.22996 0.31349 -0.30524 -0.24831 0.34985 6 7 8 9 10 O V V V V Eigenvalues -- -0.39226 0.04252 0.20078 0.21084 0.23164 1 1 C 1S -0.00006 -0.00007 0.00007 0.05989 0.54630 2 1PX 0.00012 0.00007 -0.00005 0.59567 0.19923 3 1PY 0.00000 0.00000 0.43165 -0.00012 0.00020 4 1PZ 0.70711 0.70711 0.00000 -0.00009 0.00007 5 2 C 1S -0.00006 0.00007 0.00007 -0.05989 -0.54629 6 1PX -0.00012 0.00007 0.00005 0.59566 0.19923 7 1PY 0.00000 0.00000 0.43166 0.00012 -0.00020 8 1PZ 0.70711 -0.70711 0.00000 0.00009 -0.00007 9 3 H 1S -0.00002 0.00005 -0.39611 0.26615 -0.28463 10 4 H 1S -0.00002 -0.00005 -0.39611 -0.26615 0.28463 11 5 H 1S -0.00002 -0.00005 0.39594 -0.26601 0.28435 12 6 H 1S -0.00002 0.00005 0.39594 0.26601 -0.28435 11 12 V V Eigenvalues -- 0.23865 0.23905 1 1 C 1S -0.00021 0.37375 2 1PX 0.00006 -0.29900 3 1PY 0.49479 -0.00007 4 1PZ 0.00000 0.00006 5 2 C 1S 0.00021 0.37375 6 1PX 0.00006 0.29901 7 1PY -0.49479 -0.00008 8 1PZ 0.00000 0.00006 9 3 H 1S -0.35703 -0.36795 10 4 H 1S 0.35704 -0.36795 11 5 H 1S -0.35736 -0.36813 12 6 H 1S 0.35737 -0.36812 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11657 2 1PX -0.06552 1.03217 3 1PY 0.00000 0.00000 1.13771 4 1PZ -0.00002 0.00001 0.00000 1.00000 5 2 C 1S 0.32467 0.51254 -0.00001 -0.00008 1.11657 6 1PX -0.51253 -0.61021 0.00001 -0.00006 0.06552 7 1PY -0.00001 -0.00001 0.11698 0.00000 0.00000 8 1PZ -0.00008 0.00006 0.00000 1.00000 -0.00002 9 3 H 1S 0.55405 -0.42369 0.69540 0.00007 -0.00385 10 4 H 1S -0.00385 -0.01646 -0.01158 0.00002 0.55405 11 5 H 1S -0.00385 -0.01647 0.01159 0.00002 0.55408 12 6 H 1S 0.55408 -0.42375 -0.69534 0.00007 -0.00385 6 7 8 9 10 6 1PX 1.03217 7 1PY 0.00000 1.13771 8 1PZ -0.00001 0.00000 1.00000 9 3 H 1S 0.01646 -0.01158 0.00002 0.85677 10 4 H 1S 0.42370 0.69540 0.00007 -0.02594 0.85677 11 5 H 1S 0.42375 -0.69534 0.00007 0.09105 -0.00551 12 6 H 1S 0.01646 0.01159 0.00002 -0.00552 0.09105 11 12 11 5 H 1S 0.85677 12 6 H 1S -0.02593 0.85677 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11657 2 1PX 0.00000 1.03217 3 1PY 0.00000 0.00000 1.13771 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11657 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03217 7 1PY 0.00000 1.13771 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85677 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85677 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85677 12 6 H 1S 0.00000 0.85677 Gross orbital populations: 1 1 1 C 1S 1.11657 2 1PX 1.03217 3 1PY 1.13771 4 1PZ 1.00000 5 2 C 1S 1.11657 6 1PX 1.03217 7 1PY 1.13771 8 1PZ 1.00000 9 3 H 1S 0.85677 10 4 H 1S 0.85677 11 5 H 1S 0.85677 12 6 H 1S 0.85677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286454 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286455 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856773 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856773 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856773 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856773 Mulliken charges: 1 1 C -0.286454 2 C -0.286455 3 H 0.143227 4 H 0.143227 5 H 0.143227 6 H 0.143227 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0006 Tot= 0.0006 N-N= 2.749781983313D+01 E-N=-4.056170239735D+01 KE=-6.985303841846D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987221 -0.958260 2 O -0.756845 -0.745337 3 O -0.588784 -0.548204 4 O -0.531318 -0.456492 5 O -0.442781 -0.437589 6 O -0.392256 -0.346769 7 V 0.042516 -0.210581 8 V 0.200785 -0.203950 9 V 0.210840 -0.127091 10 V 0.231644 -0.190966 11 V 0.238650 -0.160066 12 V 0.239048 -0.189546 Total kinetic energy from orbitals=-6.985303841846D+00 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RPM6|ZDO|C2H4|TFI15|11-Feb-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-1.5765108002,-0.6663257417,-0.304787 1664|C,-1.5788528097,0.6611699302,-0.3048699621|H,-1.2327132535,-1.261 7830745,-1.1397471109|H,-1.2371590735,1.2577349657,-1.1399028177|H,-1. 9229422723,1.2566998208,0.5298552759|H,-1.9184997909,-1.2629599005,0.5 300127813||Version=EM64W-G09RevD.01|State=1-A|HF=0.0251118|RMSD=6.892e -009|RMSF=9.693e-005|Dipole=-0.0002019,0.0000004,-0.0001448|PG=C01 [X( C2H4)]||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 11 14:48:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computation TS\Excercise_1\Ex 1 - minimum reactant ethene_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5765108002,-0.6663257417,-0.3047871664 C,0,-1.5788528097,0.6611699302,-0.3048699621 H,0,-1.2327132535,-1.2617830745,-1.1397471109 H,0,-1.2371590735,1.2577349657,-1.1399028177 H,0,-1.9229422723,1.2566998208,0.5298552759 H,0,-1.9184997909,-1.2629599005,0.5300127813 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3275 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0816 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0816 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0816 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.4377 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 123.4439 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 113.1184 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 123.4379 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 123.444 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 113.1181 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 179.9772 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) -179.977 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) 0.0002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576511 -0.666326 -0.304787 2 6 0 -1.578853 0.661170 -0.304870 3 1 0 -1.232713 -1.261783 -1.139747 4 1 0 -1.237159 1.257735 -1.139903 5 1 0 -1.922942 1.256700 0.529855 6 1 0 -1.918500 -1.262960 0.530013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327498 0.000000 3 H 1.081630 2.124754 0.000000 4 H 2.124756 1.081630 2.519522 0.000000 5 H 2.124775 1.081582 3.099475 1.805102 0.000000 6 H 1.081582 2.124774 1.805105 3.099475 2.519664 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663749 -0.000013 -0.000045 2 6 0 0.663749 -0.000013 -0.000045 3 1 0 -1.259760 0.902592 0.000135 4 1 0 1.259762 0.902590 0.000136 5 1 0 1.259833 -0.902512 0.000134 6 1 0 -1.259831 -0.902513 0.000136 --------------------------------------------------------------------- Rotational constants (GHZ): 153.8962412 29.7780540 24.9503101 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.254304117115 -0.000024722193 -0.000085434969 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.254303054281 -0.000024760492 -0.000084827532 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -2.380601400591 1.705651055101 0.000254612188 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.380605103767 1.705647894309 0.000256145679 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.380738452654 -1.705499754655 0.000253681317 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.380735778827 -1.705502298641 0.000257135822 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4978198331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex 1 - minimum reactant ethene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251118057986E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867399. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=5.41D-01 Max=2.88D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=4.95D-02 Max=1.77D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 21 RMS=8.34D-03 Max=2.85D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 21 RMS=7.36D-04 Max=4.25D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 20 RMS=4.46D-05 Max=2.00D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 18 RMS=5.17D-06 Max=2.23D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 11 RMS=1.85D-07 Max=9.49D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98722 -0.75684 -0.58878 -0.53132 -0.44278 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04252 0.20078 0.21084 0.23164 0.23865 Alpha virt. eigenvalues -- 0.23905 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98722 -0.75684 -0.58878 -0.53132 -0.44278 1 1 C 1S 0.60026 0.44494 -0.00001 0.00191 -0.00001 2 1PX 0.18422 -0.32479 0.00006 0.61373 0.00000 3 1PY 0.00000 -0.00001 0.56007 -0.00006 -0.50515 4 1PZ 0.00003 0.00004 0.00000 -0.00012 0.00000 5 2 C 1S 0.60026 -0.44494 -0.00001 0.00192 0.00001 6 1PX -0.18422 -0.32479 -0.00006 -0.61373 0.00000 7 1PY 0.00000 0.00001 0.56007 -0.00006 0.50516 8 1PZ 0.00003 -0.00003 0.00000 -0.00012 0.00000 9 3 H 1S 0.22995 0.31346 0.30521 -0.24835 -0.34989 10 4 H 1S 0.22995 -0.31346 0.30521 -0.24835 0.34989 11 5 H 1S 0.22996 -0.31349 -0.30524 -0.24831 -0.34985 12 6 H 1S 0.22996 0.31349 -0.30524 -0.24831 0.34985 6 7 8 9 10 O V V V V Eigenvalues -- -0.39226 0.04252 0.20078 0.21084 0.23164 1 1 C 1S -0.00006 -0.00007 0.00007 0.05989 0.54630 2 1PX 0.00012 0.00007 -0.00005 0.59567 0.19923 3 1PY 0.00000 0.00000 0.43165 -0.00012 0.00020 4 1PZ 0.70711 0.70711 0.00000 -0.00009 0.00007 5 2 C 1S -0.00006 0.00007 0.00007 -0.05989 -0.54629 6 1PX -0.00012 0.00007 0.00005 0.59566 0.19923 7 1PY 0.00000 0.00000 0.43166 0.00012 -0.00020 8 1PZ 0.70711 -0.70711 0.00000 0.00009 -0.00007 9 3 H 1S -0.00002 0.00005 -0.39611 0.26615 -0.28463 10 4 H 1S -0.00002 -0.00005 -0.39611 -0.26615 0.28463 11 5 H 1S -0.00002 -0.00005 0.39594 -0.26601 0.28435 12 6 H 1S -0.00002 0.00005 0.39594 0.26601 -0.28435 11 12 V V Eigenvalues -- 0.23865 0.23905 1 1 C 1S -0.00021 0.37375 2 1PX 0.00006 -0.29900 3 1PY 0.49479 -0.00007 4 1PZ 0.00000 0.00006 5 2 C 1S 0.00021 0.37375 6 1PX 0.00006 0.29901 7 1PY -0.49479 -0.00008 8 1PZ 0.00000 0.00006 9 3 H 1S -0.35703 -0.36795 10 4 H 1S 0.35704 -0.36795 11 5 H 1S -0.35736 -0.36813 12 6 H 1S 0.35737 -0.36812 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11657 2 1PX -0.06552 1.03217 3 1PY 0.00000 0.00000 1.13771 4 1PZ -0.00002 0.00001 0.00000 1.00000 5 2 C 1S 0.32467 0.51254 -0.00001 -0.00008 1.11657 6 1PX -0.51253 -0.61021 0.00001 -0.00006 0.06552 7 1PY -0.00001 -0.00001 0.11698 0.00000 0.00000 8 1PZ -0.00008 0.00006 0.00000 1.00000 -0.00002 9 3 H 1S 0.55405 -0.42369 0.69540 0.00007 -0.00385 10 4 H 1S -0.00385 -0.01646 -0.01158 0.00002 0.55405 11 5 H 1S -0.00385 -0.01647 0.01159 0.00002 0.55408 12 6 H 1S 0.55408 -0.42375 -0.69534 0.00007 -0.00385 6 7 8 9 10 6 1PX 1.03217 7 1PY 0.00000 1.13771 8 1PZ -0.00001 0.00000 1.00000 9 3 H 1S 0.01646 -0.01158 0.00002 0.85677 10 4 H 1S 0.42370 0.69540 0.00007 -0.02594 0.85677 11 5 H 1S 0.42375 -0.69534 0.00007 0.09105 -0.00551 12 6 H 1S 0.01646 0.01159 0.00002 -0.00552 0.09105 11 12 11 5 H 1S 0.85677 12 6 H 1S -0.02593 0.85677 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11657 2 1PX 0.00000 1.03217 3 1PY 0.00000 0.00000 1.13771 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11657 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03217 7 1PY 0.00000 1.13771 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85677 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85677 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85677 12 6 H 1S 0.00000 0.85677 Gross orbital populations: 1 1 1 C 1S 1.11657 2 1PX 1.03217 3 1PY 1.13771 4 1PZ 1.00000 5 2 C 1S 1.11657 6 1PX 1.03217 7 1PY 1.13771 8 1PZ 1.00000 9 3 H 1S 0.85677 10 4 H 1S 0.85677 11 5 H 1S 0.85677 12 6 H 1S 0.85677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286454 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286455 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856773 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856773 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856773 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856773 Mulliken charges: 1 1 C -0.286454 2 C -0.286455 3 H 0.143227 4 H 0.143227 5 H 0.143227 6 H 0.143227 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C -0.339251 2 C -0.339252 3 H 0.169621 4 H 0.169621 5 H 0.169630 6 H 0.169630 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C -0.000001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0006 Tot= 0.0006 N-N= 2.749781983313D+01 E-N=-4.056170239946D+01 KE=-6.985303841559D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987221 -0.958260 2 O -0.756845 -0.745337 3 O -0.588784 -0.548204 4 O -0.531318 -0.456492 5 O -0.442781 -0.437589 6 O -0.392256 -0.346769 7 V 0.042516 -0.210581 8 V 0.200785 -0.203950 9 V 0.210840 -0.127091 10 V 0.231644 -0.190966 11 V 0.238650 -0.160066 12 V 0.239048 -0.189546 Total kinetic energy from orbitals=-6.985303841559D+00 Exact polarizability: 28.976 0.000 11.808 0.000 0.000 3.426 Approx polarizability: 20.761 0.000 7.627 0.000 0.000 2.130 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.3507 -8.1645 -0.0012 -0.0004 -0.0001 25.8613 Low frequencies --- 837.9765 868.8445 1048.5971 Diagonal vibrational polarizability: 0.8697576 1.2546100 3.3627329 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 837.9765 868.8445 1048.5968 Red. masses -- 1.0539 1.0078 1.5394 Frc consts -- 0.4360 0.4482 0.9973 IR Inten -- 22.4859 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 3 1 0.42 0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 4 1 -0.42 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 5 1 0.42 0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 -0.42 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 5 6 A A A Frequencies -- 1067.4969 1131.6012 1323.8258 Red. masses -- 1.1607 1.5959 1.0103 Frc consts -- 0.7793 1.2041 1.0432 IR Inten -- 142.3943 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.16 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.08 0.00 -0.16 0.00 0.01 0.00 0.00 3 1 0.00 0.00 -0.50 -0.45 -0.19 0.00 -0.42 -0.27 0.00 4 1 0.00 0.00 -0.50 -0.45 0.19 0.00 0.42 -0.27 0.00 5 1 0.00 0.00 -0.50 0.45 0.19 0.00 0.42 0.27 0.00 6 1 0.00 0.00 -0.50 0.45 -0.19 0.00 -0.42 0.27 0.00 7 8 9 A A A Frequencies -- 1333.7173 1777.2255 2709.5105 Red. masses -- 1.1038 7.6252 1.0829 Frc consts -- 1.1569 14.1901 4.6841 IR Inten -- 26.1819 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.55 0.00 0.00 0.00 0.06 0.00 2 6 0.07 0.00 0.00 -0.55 0.00 0.00 0.00 -0.06 0.00 3 1 -0.39 -0.30 0.00 0.11 -0.30 0.00 0.30 -0.40 0.00 4 1 -0.39 0.30 0.00 -0.11 -0.30 0.00 0.30 0.40 0.00 5 1 -0.39 -0.30 0.00 -0.11 0.30 0.00 -0.30 0.40 0.00 6 1 -0.39 0.30 0.00 0.11 0.30 0.00 -0.30 -0.40 0.00 10 11 12 A A A Frequencies -- 2743.4814 2783.6370 2788.5943 Red. masses -- 1.1051 1.0562 1.0550 Frc consts -- 4.9006 4.8218 4.8338 IR Inten -- 109.8779 0.0003 136.8676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 2 6 0.00 0.07 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 3 1 0.30 -0.40 0.00 -0.27 0.42 0.00 0.28 -0.42 0.00 4 1 -0.30 -0.40 0.00 0.27 0.42 0.00 0.28 0.42 0.00 5 1 0.30 -0.40 0.00 0.27 -0.42 0.00 0.28 -0.42 0.00 6 1 -0.30 -0.40 0.00 -0.27 -0.42 0.00 0.28 0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.72700 60.60642 72.33342 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.38585 1.42912 1.19742 Rotational constants (GHZ): 153.89624 29.77805 24.95031 Zero-point vibrational energy 122105.9 (Joules/Mol) 29.18400 (Kcal/Mol) Vibrational temperatures: 1205.66 1250.07 1508.70 1535.89 1628.12 (Kelvin) 1904.69 1918.92 2557.03 3898.38 3947.25 4005.03 4012.16 Zero-point correction= 0.046508 (Hartree/Particle) Thermal correction to Energy= 0.049571 Thermal correction to Enthalpy= 0.050516 Thermal correction to Gibbs Free Energy= 0.024336 Sum of electronic and zero-point Energies= 0.071619 Sum of electronic and thermal Energies= 0.074683 Sum of electronic and thermal Enthalpies= 0.075627 Sum of electronic and thermal Free Energies= 0.049448 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.107 8.285 55.100 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.581 Vibrational 29.329 2.323 0.592 Q Log10(Q) Ln(Q) Total Bot 0.640074D-11 -11.193769 -25.774607 Total V=0 0.157844D+11 10.198228 23.482288 Vib (Bot) 0.427506D-21 -21.369058 -49.204075 Vib (V=0) 0.105424D+01 0.022939 0.052820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256666D+04 3.409369 7.850361 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016795 0.000233440 -0.000027112 2 6 -0.000015787 -0.000233013 -0.000026976 3 1 -0.000008199 -0.000108010 0.000053767 4 1 -0.000008494 0.000107715 0.000053589 5 1 0.000024335 0.000115095 -0.000026568 6 1 0.000024939 -0.000115227 -0.000026700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233440 RMS 0.000096928 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159604 RMS 0.000073154 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.78736 R2 0.03153 0.27154 R3 0.03153 0.01305 0.27156 R4 0.03153 0.00098 0.00117 0.27154 R5 0.03153 0.00117 0.00098 0.01305 0.27156 A1 0.01658 0.01857 -0.02069 -0.00143 0.00207 A2 0.01658 -0.02069 0.01857 0.00207 -0.00143 A3 -0.03316 0.00212 0.00212 -0.00064 -0.00064 A4 0.01658 -0.00143 0.00207 0.01857 -0.02069 A5 0.01658 0.00207 -0.00143 -0.02069 0.01857 A6 -0.03316 -0.00064 -0.00064 0.00212 0.00212 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00001 0.00000 0.00000 0.00000 0.00000 D3 -0.00001 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.07334 A2 -0.04361 0.07333 A3 -0.02973 -0.02972 0.05945 A4 -0.00203 0.00342 -0.00138 0.07334 A5 0.00342 -0.00203 -0.00138 -0.04361 0.07333 A6 -0.00138 -0.00138 0.00277 -0.02973 -0.02972 D1 0.00001 0.00000 -0.00001 -0.00001 0.00000 D2 0.00001 0.00000 -0.00001 0.00000 0.00001 D3 0.00000 -0.00001 0.00001 -0.00001 0.00000 D4 0.00000 -0.00001 0.00001 0.00000 0.00001 A6 D1 D2 D3 D4 A6 0.05945 D1 0.00001 0.02425 D2 -0.00001 0.00523 0.03233 D3 0.00001 0.00523 -0.02187 0.03233 D4 -0.00001 -0.01379 0.00523 0.00523 0.02425 ITU= 0 Eigenvalues --- 0.02092 0.03804 0.05421 0.08492 0.08830 Eigenvalues --- 0.10325 0.11009 0.26656 0.27100 0.27941 Eigenvalues --- 0.28256 0.79973 Angle between quadratic step and forces= 7.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090478 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50861 -0.00001 0.00000 -0.00026 -0.00026 2.50835 R2 2.04399 0.00002 0.00000 0.00009 0.00009 2.04407 R3 2.04389 0.00004 0.00000 0.00018 0.00018 2.04407 R4 2.04399 0.00002 0.00000 0.00009 0.00009 2.04407 R5 2.04389 0.00004 0.00000 0.00018 0.00018 2.04407 A1 2.15439 0.00008 0.00000 0.00096 0.00096 2.15535 A2 2.15450 0.00008 0.00000 0.00085 0.00085 2.15535 A3 1.97429 -0.00016 0.00000 -0.00181 -0.00181 1.97248 A4 2.15440 0.00008 0.00000 0.00096 0.00096 2.15535 A5 2.15450 0.00008 0.00000 0.00085 0.00085 2.15535 A6 1.97428 -0.00016 0.00000 -0.00180 -0.00180 1.97248 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14119 0.00002 0.00000 0.00040 0.00040 3.14159 D3 -3.14119 -0.00002 0.00000 -0.00040 -0.00040 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.001548 0.001800 YES RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-4.494946D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3275 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0816 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0816 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.4377 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 123.4439 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 113.1184 -DE/DX = -0.0002 ! ! A4 A(1,2,4) 123.4379 -DE/DX = 0.0001 ! ! A5 A(1,2,5) 123.444 -DE/DX = 0.0001 ! ! A6 A(4,2,5) 113.1181 -DE/DX = -0.0002 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9772 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -179.977 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RPM6|ZDO|C2H4|TFI15|11-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.5765108002,-0.6663257417,-0.3047871664|C,-1.57 88528097,0.6611699302,-0.3048699621|H,-1.2327132535,-1.2617830745,-1.1 397471109|H,-1.2371590735,1.2577349657,-1.1399028177|H,-1.9229422723,1 .2566998208,0.5298552759|H,-1.9184997909,-1.2629599005,0.5300127813||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0251118|RMSD=1.250e-009|RMSF=9. 693e-005|ZeroPoint=0.0465077|Thermal=0.0495714|Dipole=-0.0002019,0.000 0004,-0.0001448|DipoleDeriv=-0.3522967,0.0000222,-0.0066188,-0.0000532 ,-0.326556,-0.0000109,-0.0066189,0.0000086,-0.3388994,-0.352297,-0.000 1136,-0.0066191,-0.0000384,-0.3265584,-0.0000139,-0.0066191,-0.0000334 ,-0.3388994,0.1762371,-0.0398451,0.0032522,-0.013192,0.1631832,0.03215 96,0.0031486,0.0970234,0.1694426,0.1760497,0.0398905,0.0033608,0.01323 78,0.1633548,-0.0321472,0.0034894,-0.0970107,0.1694586,0.176247,-0.039 8079,0.0032582,-0.0131808,0.1632021,0.0321778,0.0031296,0.0970408,0.16 94409,0.17606,0.0398539,0.0033666,0.0132267,0.1633728,-0.0321654,0.003 4702,-0.0970287,0.1694572|Polar=4.6359726,-0.0431281,28.9754715,-2.945 7357,-0.0063459,10.59838|HyperPolar=-0.0025593,0.0000026,0.0023549,-0. 00001,0.000325,0.0000134,0.0005698,0.0001625,0.0000132,-0.0070337|PG=C 01 [X(C2H4)]|NImag=0||0.17241307,-0.00123925,0.89302164,-0.09966451,-0 .00022099,0.37414210,-0.05913157,0.00103509,0.00505314,0.17241299,0.00 102849,-0.64380375,0.00004509,-0.00131556,0.89302219,0.00505314,0.0000 4438,-0.06935797,-0.09966408,-0.00019527,0.37414167,-0.06174433,0.0332 0844,0.04450114,0.00497528,0.00497427,0.00296765,0.04806820,0.03204518 ,-0.09040107,-0.07786175,0.01114194,-0.03406572,-0.02695958,-0.0407236 5,0.12181026,0.04450662,-0.08069921,-0.15148764,0.00294263,-0.01193998 ,-0.00091324,-0.06080037,0.09877668,0.17070337,0.00503165,-0.00483593, 0.00287307,-0.06151439,-0.03310108,0.04423010,-0.00358913,0.00002742,- 0.00200532,0.04778166,-0.01100362,-0.03411716,0.02697395,-0.03193779,- 0.09061152,0.07801085,-0.00003847,-0.00052632,0.00007522,0.04045496,0. 12207235,0.00290183,0.01195432,-0.00091806,0.04422542,0.08084842,-0.15 150704,-0.00200503,-0.00008217,0.00047009,-0.06045636,-0.09898465,0.17 072774,0.00497280,0.00497582,0.00297149,-0.06177143,0.03325142,0.04453 624,0.00849537,0.00004805,0.00359083,0.00379462,0.00253172,0.01174355, 0.04809694,0.01114591,-0.03406639,-0.02695617,0.03208399,-0.09042326,- 0.07787103,0.00005008,-0.00306525,-0.00006231,-0.00253651,0.00624810,0 .00618855,-0.04076973,0.12183272,0.00294274,-0.01193562,-0.00090733,0. 04454092,-0.08070841,-0.15145125,0.00359259,-0.00006302,0.00122576,0.0 1176613,-0.00615161,-0.01999845,-0.06083714,0.09878330,0.17066160,-0.0 6154155,-0.03314416,0.04426572,0.00502918,-0.00483755,0.00287701,0.003 79458,-0.00253894,0.01176558,0.00849557,-0.00000681,0.00359058,-0.0035 8832,0.00002624,-0.00200526,0.04781052,-0.03197672,-0.09063332,0.07801 988,-0.01100767,-0.03411799,0.02697066,0.00252933,0.00624811,-0.006150 38,-0.00000885,-0.00306543,0.00007551,-0.00003729,-0.00052590,0.000075 39,0.04050122,0.12209455,0.04426024,0.08085712,-0.15147114,0.00290202, 0.01195015,-0.00091220,0.01174400,0.00618986,-0.01999832,0.00359236,0. 00007623,0.00122574,-0.00200498,-0.00008233,0.00046970,-0.06049366,-0. 09899106,0.17068624||0.00001679,-0.00023344,0.00002711,0.00001579,0.00 023301,0.00002698,0.00000820,0.00010801,-0.00005377,0.00000849,-0.0001 0772,-0.00005359,-0.00002433,-0.00011509,0.00002657,-0.00002494,0.0001 1523,0.00002670|||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 11 14:48:57 2018.